Formation of regular polyicosahedral structure during growth of large Lennard-Jones clusters from their global minimum

Polak, W.

doi:10.1016/j.cplett.2016.07.032

Cited by 2 publications

(2 citation statements)

References 15 publications

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“…Curiously, all icosahedral particles obtained in our simulations had between 150 and 450 atoms, although such structures are considered to be the lowestenergy structures for a much broader size range. [62,85] We speculate that only the clusters with 150-450 atoms could obtain icosahedral structures because of their efficient cooling by the Ar atmosphere. Indeed, smaller clusters form in a highly exothermic process and require extended time to cool down and obtain low-energy structures, whereas bigger clusters require longer cooling due to their increased size.…”

Section: The Aggregation Of Cu and Au Atoms In The Gas Phasementioning

confidence: 97%

Cu–Au nanoparticles produced by the aggregation of gas‐phase metal atoms for CO oxidation

et al. 2022

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Alloy nanoparticles (nanoalloys) are widely applied in heterogeneous catalysts, advanced electrodes, biomaterials, and other areas. The properties of nanoalloys can be tuned to a significant extent by their structures and compositions, which are governed by the employed synthetic procedure. Often such synthesis occurs in non‐equilibrium conditions and yields nanoalloys with structures and properties that are different from those obtained in thermodynamic equilibrium. In this work, we characterize how the non‐equilibrium conditions during the synthesis of Cu–Au alloys via physical vapor deposition (PVD) affect their morphology, composition, electronic structure, and reactivity in CO oxidation. We used molecular dynamics to simulate the PVD synthesis of Cu–Au nanoalloys through the non‐isothermal aggregation of Cu and Au atoms at a 3:1 ratio in the Ar atmosphere to obtain realistic structures of Cu–Au nanoparticles. Due to the different aggregation kinetics of Au and Cu atoms, the average Au concentration in the obtained Cu–Au particles varied between 14% and 50% depending on the nanoparticle size and the aggregation time. Density functional simulations revealed that the reactivity of the obtained Cu–Au clusters toward CO and oxygen as well as Brønsted–Evans–Polanyi relations for CO oxidation significantly depend on whether the clusters had fcc, icosahedral, or amorphous structures and do not strongly correlate with the d‐band centers of the adsorption sites. Our study highlights the importance of the non‐equilibrium character of nanoalloy structure and composition for their electronic structure and catalytic properties. The performed analysis of the reactivity of Cu–Au clusters with realistic structures in CO oxidation will help the optimization of Cu–Au catalysts for this societally important reaction.

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Section: The Aggregation Of Cu and Au Atoms In The Gas Phasementioning

confidence: 97%

Cu–Au nanoparticles produced by the aggregation of gas‐phase metal atoms for CO oxidation

et al. 2022

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“…Nanostructures can be stable enough to be observed even if they are transitional structures , or a product of coalescence to decrease the energy. , Double icosahedra and anti-Mackay arrangements in bimetallic NPs have been described mainly theoretically for small clusters. ,− Furthermore, the creation of secondary twins during MTP growth spurs symmetry breaking, triggering surface reconstruction and asymmetrical growth. − For instance, Hendy and Doye discussed the presence of secondary twin planes and considered the formation of a twin plane at the outer layers of MTP and the hexagonal-compact packing (hcp)-terminating surface. This configuration stabilized the resulting structures. , Anti-Mackay I-Dh clusters were described as a transitional structure in calculations for Au–Pt clusters and determined in ligand-protected Ag–core clusters and Au–Ag nanoclusters through X-ray diffraction analysis. − …”

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Experimental High-Resolution Observation of the Truncated Double-Icosahedron Structure: A Stable Twinned Shell in Alloyed Au–Ag Core@Shell Nanoparticles

Mendoza-Cruz,

Palomares-Báez,

López-López

et al. 2024

Nano Lett.

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Given the binary nature of nanoalloy systems, their properties are dependent on their size, shape, structure, composition, and chemical ordering. When energy and entropic factors for shapes and structure variations are considered in nanoparticle growth, the spectra of shapes become so vast that even metastable arrangements have been reported under ambient conditions. Experimental and theoretical variations of multiply twinned particles have been observed, from the Ino and Marks decahedra to polyicosahedra and polydecahedra with comparable energetic stability among them. Herein, we report the experimental production of a stable doubly truncated double-icosahedron structure (TdIh) in Au−Ag nanoparticles, in which a twinned Ag-rich alloyed shell is reconstructed on a Au−Ag alloyed Inodecahedral core. The structure, chemical composition, and growth pathway are proposed on the basis of high-angle annular darkfield scanning transmission electron microscopy analysis and excess energy calculations, while its structural stability is estimated by large-scale atomic molecular dynamics simulations. This novel nanostructure differs from other structures previously reported.

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Formation of regular polyicosahedral structure during growth of large Lennard-Jones clusters from their global minimum

Cited by 2 publications

References 15 publications

Cu–Au nanoparticles produced by the aggregation of gas‐phase metal atoms for CO oxidation

Cu–Au nanoparticles produced by the aggregation of gas‐phase metal atoms for CO oxidation

Experimental High-Resolution Observation of the Truncated Double-Icosahedron Structure: A Stable Twinned Shell in Alloyed Au–Ag Core@Shell Nanoparticles

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